Graphyne is a two-dimensional carbon allotrope with superior one-dimensional electronic properties to the “wonder material” graphene. In this study, via molecular dynamics simulations, we investigated the mechanical properties of α-...
It is shown that it is possible to adapt the quantum graph model of graphene to some types of nonequilateral graphynes considered in the literature; we also discuss the corresponding nanotubes. The proposed models are, in fact, effective models and a...
Graphyne, a hypothetical carbon allotrope comprising sp and sp2 hybridized carbon atoms, has garnered significant attention for its potential applications in next-generation technologies. Unlike graphene, graphyne’s distinctive acetylenic linka...
In this study, a nonlinear, spring-based finite element approach is employed in order to predict the nonlinear mechanical response of graphyne structures under shear loading. Based on Morse potential functions, suitable nonlinear spring finite elemen...
Graphyne has attractive electronic properties that make it a possible replacement of silicon in FET technology. In FET technology, the goal is to achieve low power dissipation and lower subthreshold swing. In this study, we focused on achieving these...
Materials made of graphyne, graphyne oxide, and graphyne quantum dots have drawn a lot of interest due to their potential uses in medicinal nanotechnology. Their remarkable physical, chemical, and mechanical qualities, which make them very desirable...
Graphyne is a material that has unique mechanical properties, but little is known about how these properties change when the material has holes. In this work, the effect of hole geometry, considering circular, triangle, and rhombus hole configuration...
The 8-16-4 graphyne, a recently identified two-dimensional carbon allotrope, exhibits distinctive mechanical and electrical properties, making it a candidate material for flexible electronic applications. This study endeavors to enhance our comprehen...
In recent years, graphyne was found to be the only 2D carbon material that has both sp and sp2 hybridization. It has received significant attention because of its great potential in the field of optoelectronics, which arises due to its small band gap...
We report the geometry, kinetic energy, and some optical properties of the 6,6,12-graphyne-based systems. We obtained the values of their binding energies and structural characteristics such as bond lengths and valence angles. Moreover, using nonorth...
Owing to the unified and tunable pore size, two-dimensional graphyne membranes show excellent performance in the realm of gas transport and separations. The impacts of environmental conditions on the pore size of a porous membrane are ignored in prev...
Based on the DFT calculations, two-dimensional (2D) R-graphyne has been demonstrated to have high stability and good conductivity, which can be conducive to the relevant electrocatalytic activity of the material. Different from the poor graphene, R-g...
To realize a high response and high selectivity gas sensor for the detection dissolved gases in transformer oil, in this study, the adsorption of four kinds of gases (H2, CO, C2H2, and CH4) on Pd-graphyne was investigated, and the gas sensing propert...
In a recent experimental accomplishment, a two-dimensional holey graphyne semiconducting nanosheet with unusual annulative π-extension has been fabricated. Motivated by the aforementioned advance, herein we theoretically explore the electronic, dy...
A novel sensitive and selective electrochemiluminescence (ECL) sensor using nitrogen-doped graphyne as the platform was proposed for kanamycin (KAN) detection. First, nitrogen-doped graphyne nanomaterial (1N-GY) with high conductivity was synthesized...
Sodium-ion batteries (SIBs) are promising candidates for the replacement of lithium-ion batteries (LIBs) because of sodium’s abundant reserves and the lower cost of sodium compared to lithium. This is a topic of interest for developing novel an...
Recently, Heptafluoroisobutyronitrile (C4F7N) has received widespread attention in replacing one of the most greenhouse-insulating gas, SF6. However, gas leakage is incredibly harmful to the health of operational personnel and the security of industr...
The activation and dissociation of O2 molecules play a key role in the oxidation of toxic gas molecules and the oxygen reduction reaction (ORR) in hydrogen–oxygen fuel cells. The interactions between O2 molecules and the surfaces of Fe-doped &g...
Doping and its consequences on the electronic features, optoelectronic features, and magnetism of graphynes (GYs) are reviewed in this work. First, synthetic strategies that consider numerous chemically and dimensionally different structures are disc...
The pentagon has been proven to be an important structural unit for carbon materials, leading to different physical and chemical properties from those of hexagon-based allotropes. Following the development from graphene to penta-graphene, a breakthro...
We have studied a series of bridged phenylacetylene macrocycles with topologies based on Platonic and Archimedean polyhedra, using density functional calculations to determine both their molecular structure and their electronic response to external m...
Using ab initio calculation coupled with the bond-order-length-strength (BOLS) approximation, we investigate the configurations and electronic properties of (α, β)-graphyne nanoribbons (GYNRs) with armchair (AGYNRs) and zigzag (ZGYNRs) edges. Our inv...
The electronic structure characteristics of bilayer graphyne, bilayer graphdiyne, and bilayer graphtriyne were systematically studied using molecular orbital (MO) analysis, density of states (DOS), and interaction region indicator (IRI) methods. The...
Electrochemical CO2 reduction reaction through utilizing renewable electricity under mild conditions is a promising pathway toward achieving carbon neutrality. In this work, we designed a tubular graphyne functionalized with isolated Co single atom a...
We report accurate quantum calculations of the sieving of Helium atoms by two-dimensional (2D) graphtriyne layers with a new interaction potential. Thermal rate constants and permeances in an ample temperature range are computed and compared for both...
Deposition of atoms or molecules on a solid surface is a flexible way to prepare various novel two-dimensional materials if the growth conditions, such as suitable surface and optimum temperature, could be predicted theoretically. However, prediction...
The merging of pore designs is a potential strategy for achieving ultra-low lattice thermal conductivity (κ), for which phonon anharmonicity and size effect are indispensable for discovering novel functional materials in thermal applications. I...
The ability to remove carbon dioxide from gaseous mixtures is a necessary step toward the reduction of greenhouse gas emissions. As a contribution to this field of research, we performed a molecular dynamics study assessing the separation and adsorpt...
A potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene , has been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate was derived from the evo...
A topological index (TI) is a real number that defines the relationship between a chemical structure and its properties and remains invariant under graph isomorphism. TIs defined for chemical structures are capable of predicting physical properties,...
The on-surface synthesis of carbon nanostructures has attracted tremendous attention owing to their unique properties and numerous applications in various fields. With the extensive development of scanning tunneling microscope (STM) and noncontact at...
Force-field Monte Carlo and Molecular Dynamics simulations are used to compare wetting behaviors of model carbon sheets mimicking neat graphene, its saturated derivative, graphane, and related planar allotropes penta-graphene, γ-graphyne, and &...
Graphdiyne and its analogs are a series of artificial two-dimensional nanomaterials with sp hybridized carbon atoms, which can be viewed as the insertion of two acetylenic units between adjacent aromatic rings, evenly expanded on a flat surface. Alth...
Graphene, a two-dimensional carbon in honeycomb crystal with single-atom thickness, possesses extraordinary properties and fascinating applications. Graphene mechanics is very important, as it relates to the integrity and various nanomechanical behav...